[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

C24H21NO6 — CID 25053722

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C24H21NO6/c1-29-20-8-6-17(7-9-20)22(27)30-15-24(14-26)12-19(23(28)31-24)11-16-10-18-4-2-3-5-21(18)25-13-16/h2-11,13,26H,12,14-15H2,1H3/b19-11+
InChIKeyXCTMFFFQXPQMOD-YBFXNURJSA-N
MW419.43 g/mol
LogP3.16
Rot. Bonds6

About [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 25053722) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID25053722
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C24H21NO6/c1-29-20-8-6-17(7-9-20)22(27)30-15-24(14-26)12-19(23(28)31-24)11-16-10-18-4-2-3-5-21(18)25-13-16/h2-11,13,26H,12,14-15H2,1H3/b19-11+
InChIKeyXCTMFFFQXPQMOD-YBFXNURJSA-N
XLogP3.16
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (CID 25053722) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is XCTMFFFQXPQMOD-YBFXNURJSA-N. The full InChI is InChI=1S/C24H21NO6/c1-29-20-8-6-17(7-9-20)22(27)30-15-24(14-26)12-19(23(28)31-24)11-16-10-18-4-2-3-5-21(18)25-13-16/h2-11,13,26H,12,14-15H2,1H3/b19-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 419.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 25053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).